
 CHEMBL99578

 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0850   -0.1426    2.4123 C   0  0  0  0  0
    5.0362    0.0728    1.4191 N   0  0  0  0  0
    4.6770   -1.1899    0.7479 C   0  0  0  0  0
    3.6498   -0.9867   -0.3957 C   0  0  0  0  0
    4.0316    0.0231   -1.4133 N   0  0  0  0  0
    4.4027    1.2631   -0.6929 C   0  0  0  0  0
    5.4556    1.0787    0.4256 C   0  0  0  0  0
    5.1207   -0.4912   -2.2670 C   0  0  0  0  0
    5.4876    0.4201   -3.4572 C   0  0  0  0  0
    6.5326   -0.1535   -4.2859 N   0  0  0  0  0
    7.8362   -0.2575   -3.8542 C   0  0  0  0  0
    8.1629    0.1387   -2.7342 O   0  0  0  0  0
    8.7010   -0.8542   -4.7614 N   0  0  0  0  0
   10.0370   -1.2228   -4.4797 C   0  0  0  0  0
   10.7716   -1.1304   -3.3108 C   0  0  0  0  0
   12.0858   -1.6093   -3.3227 C   0  0  0  0  0
   12.6398   -2.1640   -4.4887 C   0  0  0  0  0
   11.8935   -2.2508   -5.6672 C   0  0  0  0  0
   10.5957   -1.7789   -5.6342 C   0  0  0  0  0
    9.6231   -1.7664   -6.6375 N   0  0  0  0  0
    8.4446   -1.1833   -6.1285 C   0  0  0  0  0
    7.4066   -0.9933   -6.7479 O   0  0  0  0  0
    9.8103   -2.1722   -8.0001 C   0  0  0  0  0
    6.3201    0.7929    2.9321 H   0  0  0  0  0
    7.0084   -0.5288    1.9652 H   0  0  0  0  0
    5.7496   -0.8522    3.1768 H   0  0  0  0  0
    4.2358   -1.8742    1.4828 H   0  0  0  0  0
    5.5722   -1.6835    0.3484 H   0  0  0  0  0
    3.4455   -1.9504   -0.8789 H   0  0  0  0  0
    2.6940   -0.6738    0.0461 H   0  0  0  0  0
    4.7382    2.0375   -1.3902 H   0  0  0  0  0
    3.4878    1.6726   -0.2425 H   0  0  0  0  0
    6.4228    0.8104   -0.0187 H   0  0  0  0  0
    5.5902    2.0447    0.9273 H   0  0  0  0  0
    4.8016   -1.4524   -2.6934 H   0  0  0  0  0
    6.0170   -0.7129   -1.6785 H   0  0  0  0  0
    5.8464    1.3964   -3.1178 H   0  0  0  0  0
    4.6140    0.5773   -4.0988 H   0  0  0  0  0
    6.3306   -0.3667   -5.2610 H   0  0  0  0  0
   10.3572   -0.7064   -2.4012 H   0  0  0  0  0
   12.6823   -1.5550   -2.4144 H   0  0  0  0  0
   13.6633   -2.5360   -4.4687 H   0  0  0  0  0
   12.3267   -2.6859   -6.5595 H   0  0  0  0  0
   10.5226   -2.9977   -8.0693 H   0  0  0  0  0
   10.1747   -1.3140   -8.5736 H   0  0  0  0  0
    8.8532   -2.4904   -8.4237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL99578

>  <PubChem CID>
10543526

>  <Formula>
C16H23N5O2

>  <Molecular Weight>
317.393000

>  <IUPAC Name>
3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxobenzimidazole-1-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)CCNC(=O)N2C3=CC=CC=C3N(C2=O)C

>  <Isomeric SMILES>
CN1CCN(CC1)CCNC(=O)N2C3=CC=CC=C3N(C2=O)C

>  <InChI Std. ID>
InChI=1S/C16H23N5O2/c1-18-9-11-20(12-10-18)8-7-17-15(22)21-14-6-4-3-5-13(14)19(2)16(21)23/h3-6H,7-12H2,1-2H3,(H,17,22)

>  <InChI Key>
CZHCUQQIVUYRAS-UHFFFAOYSA-N

